Optimized task-farm model to integrate reduced dimensionality Schrodinger equations on distributed memory architectures

Future Generation Computer Systems

Volumn 15, Issue 4, 1999, Pages 497-512

  Baraglia, R ^a   Ferrini, R ^a   Laforenza, D ^a   Lagana A ^b  

^a ISTI CNR   (Italy)

^b UNIVERSITY OF PERUGIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; DIFFERENTIAL EQUATIONS; INTEGRATION; MATHEMATICAL MODELS; OPTIMIZATION; QUANTUM THEORY; SCATTERING; STORAGE ALLOCATION (COMPUTER); WAVE EQUATIONS;

QUANTUM REACTIVE SCATTERING; SCHRODINGER EQUATIONS; TASK FARM MODELS;

PARALLEL PROCESSING SYSTEMS;

EID: 0032637222     PISSN: 0167739X     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0167-739X(98)00056-9     Document Type: Article

References (24)

1. Agarwal R.C., Gustavson F.C., Balle S.M., Joshi M., Palkar P. A high performance matrix multiplication algorithm for MPPS. Lecture Notes in Comput. Sci. 1041:1996;1-8.
2. Choi J., Demmel J., Dhillon I., Dongarra J., Ostrouchov S., Petitet A., Stanley K., Walker D., Whaley R.C. Scalapack: a portable linear algebra library for distributed memory computers-design issues and performance. Lecture Notes in Comput. Sci. 1041:1996;95-106.
3. Eisenhauer G., Schwan K. Design of a parallel molecular dynamics application. Parallel Distributed Comput. 352:1996;76-90.
4. Smith W. Molecular dynamics on hypercube parallel computers. Comput. Phys. Comm. 62:1991;229-248.
5. G. Fox, R.D. Williams, P.C. Messina, Parallel Computing Works!, Morgan Kaufmann, San Francisco, CA, 1994.
6. A. Laganà, S. Crocchianti, A. Riganelli, G. Ochoa de Aspuru, Theoretical models for time independent quantum reactive scattering programs, Faraday Trans. Quantum Theory of Chemical Reactions, in press.
7. M. Capitelli (Ed.), Molecular Systems and Hypersonic flows, Kluwer Academic Publishers, Dordrecht, 1996.
8. M. Capitelli, J.N. Bardskey (Eds.), Nonequilibrium Processes in Partially Ionized Gases, Plenum Press, New York, 1990.
9. 3Br reaction Chem. Phys. Lett. 258:1996;323-329.
10. M. Baer, D.J. Kouri, The sudden approximations for reactions in the theory of chemical reaction dynamics, in: D.C. Clary (Ed.), Advances in Molecular Vibrations and Collision Dynamics, Reidel, Doedrecht, 1986, pp. 167-192.
11. W.A. Lester, The N coupled-channel problem, in: W.H. Miller (Ed.), Dynamics of Molecular Collisions, Part A, Plenum Press, New York, 1976, pp. 1-32.
12. Laganà A., Garcia E., Gervasi O. Improved RIOS cross sections for the. Li+FH reaction J. Chem. Phys. 88:1988;7238-7241.
13. E. Garcia, O. Gervasi, A. Laganà, Approximate quantum techniques for atom diatom reactions, in: A. Laganà (Ed.), Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules, Kluwer Academic Publishers, Dordrecht, 1989, pp. 271-294.
14. R. Baraglia, D. Laforenza, A. Laganà, O. Gervasi, Vector and parallel restructuring for approximate quantum reactive scattering computer codes, in: J.L. Delhaye, E. Gelenbe (Eds.), High Performance Computing, North-Holland, Amsterdam, 1989, pp. 287-298.
15. R. Baraglia, D. Laforenza, R. Perego, A. Laganà, O. Gervasi, M. Fruscione, P. Stofella, Porting of reduced quantum reactive scattering codes on a Meiko computing surface, Technical Report, CNR 8/20, Italian National Research Council, 1991.
16. Baraglia R., Laforenza D., Laganà A. Parallelization strategies for a reduced dimensionality calculation of quantum reactive scattering cross sections on a hypercube machine. Lecture Notes in Comput. Sci. 919:1995;554-561.
17. R. Baraglia, R. Ferrini, D. Laforenza, A. Laganà, Refinements of a task farm model to integrate reduced dimensionality Schrödinger equations on an nCUBE 2 parallel system, Preliminary Proceedings of MPCS'96 Second International Conference on Massively Parallel Computing Systems, Ischia, Italy, 1996, pp. 190-195.
18. A.J.G. Hey, Experiment in MIMD parallelism, Proceedings of International Conference PARLE '89, 1989, pp. 28-42.
19. Cooley J.W. An improved eigenvalue corrector formula for solving the Schrödinger equation for central field. Math. Comput. 15:1961;363-374.
20. J.C. Light, The R matrix method, in: D.C. Clary (Ed.), The Theory of Chemical Reaction Dynamics, Kluwer, Dordrecht, 1986, pp. 215-234.
21. Balint-Kurti G.G., Mort S.P., Cogtas F., Laganà A., Gervasi O. A comparison of time-dependent and time-independent quantum reactive scattering. Li+FH→LiF+H model calculations J. Chem. Phys. 99:1993;9567-9583.
22. A. Laganà, A. Aguilar, X. Gimenez, J.M. Lucas, Effect of vibrational adiabaticity on 3D properties of the Cl+HCl reaction, Adv. in Molecular Vibrations and Collision Dynamics 2A (1994) 183-202.
23. nCUBE Corporation, nCUBE 2 Processor Manual, 1990.
24. nCUBE Corporation, nCUBE 2 Programmer's Guide, 1990.